CID 87067082

C18H30LiO2 — CID 87067082

IUPAC—
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.[Li]
InChIInChI=1S/C18H30O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);/b4-3-,7-6-,10-9-;
InChIKeyYVUPJKVKLGLDLB-IFNWOZJISA-N
MW285.38 g/mol
LogP5.28
Rot. Bonds13

About CID 87067082

CID 87067082 (PubChem CID 87067082) has the molecular formula C18H30LiO2 and a molecular weight of 285.38 g/mol.

Molecular Properties

Compound NameCID 87067082
PubChem CID87067082
Molecular FormulaC18H30LiO2
Molecular Weight285.38 g/mol
Exact Mass285.24
IUPAC Name—
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.[Li]
InChIInChI=1S/C18H30O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);/b4-3-,7-6-,10-9-;
InChIKeyYVUPJKVKLGLDLB-IFNWOZJISA-N
XLogP5.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.38
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
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(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
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(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
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(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
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(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid
CID 87670467
barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
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(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
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ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid)
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Frequently Asked Questions

What is the IUPAC name of CID 87067082?
The IUPAC name of CID 87067082 (CID 87067082) is not available.
What is the SMILES notation for CID 87067082?
The canonical SMILES for CID 87067082 is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.[Li].
What is the InChIKey of CID 87067082?
The InChIKey is YVUPJKVKLGLDLB-IFNWOZJISA-N. The full InChI is InChI=1S/C18H30O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);/b4-3-,7-6-,10-9-;.
What are the key properties of CID 87067082?
CID 87067082 has a molecular weight of 285.38 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87067082 is sourced from PubChem (CID 87067082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).